N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C46H48BClF4N4O8 — CID 159293138

IUPACN-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1C1CCCCC1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.OB(O)C1=CCCCC1
InChIInChI=1S/C23H24F2N2O3.C17H13ClF2N2O3.C6H11BO2/c1-14-7-10-19(26-20(14)15-5-3-2-4-6-15)27-21(28)22(11-12-22)16-8-9-17-18(13-16)30-23(24,25)29-17;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;8-7(9)6-4-2-1-3-5-6/h7-10,13,15H,2-6,11-12H2,1H3,(H,26,27,28);2-5,8H,6-7H2,1H3,(H,21,22,23);4,8-9H,1-3,5H2
InChIKeyLAJMKLQOWOGQED-UHFFFAOYSA-N
MW907.17 g/mol
LogP9.96
Rot. Bonds8

About N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 159293138) has the molecular formula C46H48BClF4N4O8 and a molecular weight of 907.17 g/mol. Its IUPAC name is N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID159293138
Molecular FormulaC46H48BClF4N4O8
Molecular Weight907.17 g/mol
Exact Mass906.32
IUPAC NameN-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1C1CCCCC1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.OB(O)C1=CCCCC1
InChIInChI=1S/C23H24F2N2O3.C17H13ClF2N2O3.C6H11BO2/c1-14-7-10-19(26-20(14)15-5-3-2-4-6-15)27-21(28)22(11-12-22)16-8-9-17-18(13-16)30-23(24,25)29-17;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;8-7(9)6-4-2-1-3-5-6/h7-10,13,15H,2-6,11-12H2,1H3,(H,26,27,28);2-5,8H,6-7H2,1H3,(H,21,22,23);4,8-9H,1-3,5H2
InChIKeyLAJMKLQOWOGQED-UHFFFAOYSA-N
XLogP9.96
TPSA161.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.17
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 159293138) is N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1C1CCCCC1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.OB(O)C1=CCCCC1.
What is the InChIKey of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is LAJMKLQOWOGQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3.C17H13ClF2N2O3.C6H11BO2/c1-14-7-10-19(26-20(14)15-5-3-2-4-6-15)27-21(28)22(11-12-22)16-8-9-17-18(13-16)30-23(24,25)29-17;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;8-7(9)6-4-2-1-3-5-6/h7-10,13,15H,2-6,11-12H2,1H3,(H,26,27,28);2-5,8H,6-7H2,1H3,(H,21,22,23);4,8-9H,1-3,5H2.
What are the key properties of N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 907.17 g/mol, XLogP of 9.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;cyclohexen-1-ylboronic acid;N-(6-cyclohexyl-5-methyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159293138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).